Solid-state NMR studies in model coal compounds

The research presented focuses on chemical-shift anisotropy measurements of polycyclic aromatic hydrocarbons, specifically dianthracene, 9,10-dihydroanthracene, and triptycene. These compounds can help us to study the chemistry of coal through their related structures and π-stacking effects. Solid-state NMR is a leading tool in elucidating molecular structure. The research is conducted using techniques of high resolution solid-state 13C NMR, including magic-angle spinning and cross polarization. The FIREMAT experiment was used to obtain chemical shift values for the compounds of interest. The chemical-shift anisotropy was determined from this FIREMAT data. Data was analyzed utilizing Accelrys NMR-CASTEP to understand the chemical-shift anisotropy measurements and to gain confidence in spectral peak assignments.